methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C31H25NO6 — CID 108699187

About methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108699187) has the molecular formula C31H25NO6 and a molecular weight of 507.54 g/mol. Its IUPAC name is methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108699187
• Molecular Formula: C31H25NO6
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.17
• IUPAC Name: methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2cccc(OC)c2)cc1
• InChI: InChI=1S/C31H25NO6/c1-37-25-9-5-8-22(18-25)28-27(29(34)23-13-12-20-6-3-4-7-21(20)17-23)30(35)31(36)32(28)24-14-10-19(11-15-24)16-26(33)38-2/h3-15,17-18,28,34H,16H2,1-2H3/b29-27-
• InChIKey: SWHCVSNYKZEBRX-OHYPFYFLSA-N
• XLogP: 5.19
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108699187) is methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2cccc(OC)c2)cc1.

What is the InChIKey of methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The InChIKey is SWHCVSNYKZEBRX-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H25NO6/c1-37-25-9-5-8-22(18-25)28-27(29(34)23-13-12-20-6-3-4-7-21(20)17-23)30(35)31(36)32(28)24-14-10-19(11-15-24)16-26(33)38-2/h3-15,17-18,28,34H,16H2,1-2H3/b29-27-.

What are the key properties of methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 507.54 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108699187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).